compound 56 [PMID: 8568816]   

GtoPdb Ligand ID: 5956

Synonyms: PD153035 Analog 56
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 56.27
Molecular weight 387.06
XLogP 4.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)Br
Isomeric SMILES CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)Br
InChI InChI=1S/C18H18BrN3O2/c1-3-23-16-9-14-15(10-17(16)24-4-2)20-11-21-18(14)22-13-7-5-6-12(19)8-13/h5-11H,3-4H2,1-2H3,(H,20,21,22)
InChI Key YXOXHAUUTIOBDA-UHFFFAOYSA-N

Large-scale screening data

EMD Millipore KinaseProfilerTM screen/Reaction Biology Kinase HotspotSM screen
A screen profiling 158 kinase inhibitors (Calbiochem Protein Kinase Inhibitor Library I and II, catalogue numbers 539744 and 539745) for their inhibitory activity at 1µM and 10µM against 234 human recombinant kinases using the EMD Millipore KinaseProfilerTM service.

A screen profiling the inhibitory activity of 178 commercially available kinase inhibitors at 0.5µM against a panel of 300 recombinant protein kinases using the Reaction Biology Corporation Kinase HotspotSM platform.

http://www.millipore.com/techpublications/tech1/pf3036
http://www.reactionbiology.com/webapps/main/pages/kinase.aspx


Reference: 1,3

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action % Activity remaining at 0.5µM % Activity remaining at 1µM % Activity remaining at 10µM
epidermal growth factor receptor EGFR/EGFR Hs Inhibitor Inhibition 2.0 -5.0 -4.0
erb-b2 receptor tyrosine kinase 2 nd/ERBB2(HER2) Hs Inhibitor Inhibition 13.8
protein tyrosine kinase 6 BRK/BRK Hs Inhibitor Inhibition 27.7 18.0 2.0
fms related receptor tyrosine kinase 3 Flt3/FLT3 Hs Inhibitor Inhibition 29.0 101.0 40.0
serine/threonine kinase 10 LOK/LOK(STK10) Hs Inhibitor Inhibition 30.5 23.0 10.0
LYN proto-oncogene, Src family tyrosine kinase Lyn/LYN Hs Inhibitor Inhibition 32.1 3.0 1.0
erb-b2 receptor tyrosine kinase 4 ErbB4/ERBB4(HER4) Hs Inhibitor Inhibition 34.3 10.0 -4.0
MAPK interacting serine/threonine kinase 2 Mnk2/MNK2 Hs Inhibitor Inhibition 34.3 21.0 7.0
ret proto-oncogene Ret/RET Hs Inhibitor Inhibition 39.3 30.0 1.0
receptor interacting serine/threonine kinase 2 RIPK2/RIPK2 Hs Inhibitor Inhibition 39.8 24.0 12.0
Displaying the top 10 targets  View all targets in screen »